MMsINC Database Search


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MMsINC code: MMs02032031

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O=C1NC(=O)c2c1cc(NC(=O)c1cc(ccc1)C)cc2

InChI:

InChI=1/C16H12N2O3/c1-9-3-2-4-10(7-9)14(19)17-11-5-6-12-13(8-11)16(21)18-15(12)20/h2-8H,1H3,(H,17,19)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3853 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.48463	SlogP: 2.13092	Reactive groups: 0

Topological Properties
Globularity: 0.0178713	Sterimol/B1: 2.52739	Sterimol/B2: 2.99903	Sterimol/B3: 3.10153
Sterimol/B4: 5.93604	Sterimol/L: 16.1421

Surface and Volume Properties
Accessible surface: 501.92	Positive charged surface: 271.662	Negative charged surface: 230.258	Volume: 256.375
Hydrophobic surface: 327.633	Hydrophilic surface: 174.287

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.